https://github.com/novartis/frpipe
FRPipe: A 19F NMR data analysis pipeline
https://github.com/novartis/frpipe
Last synced: 11 months ago
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FRPipe: A 19F NMR data analysis pipeline
- Host: GitHub
- URL: https://github.com/novartis/frpipe
- Owner: Novartis
- License: mit
- Created: 2023-07-18T13:17:36.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2023-07-18T13:51:40.000Z (almost 3 years ago)
- Last Synced: 2024-04-16T11:10:09.431Z (about 2 years ago)
- Language: Python
- Size: 17.6 KB
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.MD
- License: LICENSE
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README
## README
### about
FRPipe.py is the script used to analyse 19F reporter assay data as described in
Nature Communications, Hommel et al. "Discovery of a selective and biologically active low-molecular weight antagonist of human IL-1b"
### input data
the script reads preprocessed Bruker files parsing title files enriched with meta data needed for further processing
### title files layout
Ligand: 123 uM LIGANDNAME (LIMS code)
Protein: 10 uM PROTEINNAME (Protein DB code)
Reporter: 40 uM REPORTERNAME (LIMS code)
for the reference measurements "Reporter only" and "Reporter with protein" leave out the respective lines.
### Usage
```
# simple run with a reporter KD of 120 uM.
FRPipe.py -i /path/to/bruker/data -t /path/to/where/results/go -k 120
# -h will provide a detailed description of CLI parameters to tweak the analysis
FRPipe.py -h
```